3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol

C11H15ClO4 — CID 171862328

IUPAC3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(OC)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C11H15ClO4/c1-15-8-3-7(4-9(5-8)16-2)11(14)10(13)6-12/h3-5,10-11,13-14H,6H2,1-2H3
InChIKeyFKNODRJIGAUCQN-UHFFFAOYSA-N
MW246.69 g/mol
LogP1.34
Rot. Bonds5

About 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol

3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol (PubChem CID 171862328) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
PubChem CID171862328
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(OC)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C11H15ClO4/c1-15-8-3-7(4-9(5-8)16-2)11(14)10(13)6-12/h3-5,10-11,13-14H,6H2,1-2H3
InChIKeyFKNODRJIGAUCQN-UHFFFAOYSA-N
XLogP1.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid
CID 171862643
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
1-(3-amino-5-methoxyphenyl)propane-1,2,3-triol
CID 170817963
1-(3,5-dimethoxyphenyl)-3-ethylpentane-1,2-diol
CID 103459693
3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol
CID 171861723
1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457152
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
1-(3,5-dimethoxyphenyl)-2-methoxyethanol
CID 79567115
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol (CID 171862328) is 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol is COc1cc(OC)cc(C(O)C(O)CCl)c1.
What is the InChIKey of 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol?
The InChIKey is FKNODRJIGAUCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-15-8-3-7(4-9(5-8)16-2)11(14)10(13)6-12/h3-5,10-11,13-14H,6H2,1-2H3.
What are the key properties of 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol?
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol has a molecular weight of 246.69 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171862328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).